4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide

C24H24N6O3 — CID 16962543

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCCc3cnn(-c4ccccc4)c3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C24H24N6O3/c1-17-23(30(32)33)18(2)28(27-17)15-19-8-10-21(11-9-19)24(31)25-13-12-20-14-26-29(16-20)22-6-4-3-5-7-22/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,31)
InChIKeyXZVJUQKKUHFDLK-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.61
Rot. Bonds8

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide (PubChem CID 16962543) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
PubChem CID16962543
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCCc3cnn(-c4ccccc4)c3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C24H24N6O3/c1-17-23(30(32)33)18(2)28(27-17)15-19-8-10-21(11-9-19)24(31)25-13-12-20-14-26-29(16-20)22-6-4-3-5-7-22/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,31)
InChIKeyXZVJUQKKUHFDLK-UHFFFAOYSA-N
XLogP3.61
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 27681722
methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
CID 46451174
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 47045068
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide (CID 16962543) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide is Cc1nn(Cc2ccc(C(=O)NCCc3cnn(-c4ccccc4)c3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
The InChIKey is XZVJUQKKUHFDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-17-23(30(32)33)18(2)28(27-17)15-19-8-10-21(11-9-19)24(31)25-13-12-20-14-26-29(16-20)22-6-4-3-5-7-22/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,31).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 444.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 16962543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).